3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H11ClFN5O2S — CID 106013487

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C10H11ClFN5O2S/c11-10-6(3-13)1-7(2-8(10)12)20(18,19)16-4-9-14-5-15-17-9/h1-2,5,16H,3-4,13H2,(H,14,15,17)
InChIKeyZTRAYQHBDCRHRZ-UHFFFAOYSA-N
MW319.75 g/mol
LogP0.53
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013487) has the molecular formula C10H11ClFN5O2S and a molecular weight of 319.75 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013487
Molecular FormulaC10H11ClFN5O2S
Molecular Weight319.75 g/mol
Exact Mass319.03
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C10H11ClFN5O2S/c11-10-6(3-13)1-7(2-8(10)12)20(18,19)16-4-9-14-5-15-17-9/h1-2,5,16H,3-4,13H2,(H,14,15,17)
InChIKeyZTRAYQHBDCRHRZ-UHFFFAOYSA-N
XLogP0.53
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013487) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is ZTRAYQHBDCRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN5O2S/c11-10-6(3-13)1-7(2-8(10)12)20(18,19)16-4-9-14-5-15-17-9/h1-2,5,16H,3-4,13H2,(H,14,15,17).
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 319.75 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).